Name: PROTAC Bcl-xL degrader-3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220912635
Cas No:2471970-60-0
常用名:PROTAC Bcl-xL degrader-3
IUPAC:(2S,4R)-1-[(2S)-2-[8-(4-{[(1R)-4-(4-chlorophenyl)-1-methyl-3-[(4-{4-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl]cyclohex-3-en-1-yl]methyl}piperazin-1-yl)-8-oxooctanamido]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-[8-(4-{[(1R)-4-(4-chlorophenyl)-1-methyl-3-[(4-{4-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl]cyclohex-3-en-1-yl]methyl}piperazin-1-yl)-8-oxooctanamido]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:InChIKey=KQEMZZJSHJCPSI-RYFXIQSLSA-N

分子式:C82H105ClF3N11O11S4
分子量:1641.49
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)N1CCN(C[C@]2(C)CCC(=C(CN3CCN(CC3)c3ccc(cc3)C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(c3)S(=O)(=O)C(F)(F)F)C2)c2ccc(Cl)cc2)CC1)C(C)(C)C)c1ccc(cc1)-c1scnc1C
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)N1CCN(C[C@]2(C)CCC(=C(CN3CCN(CC3)c3ccc(cc3)C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(c3)S(=O)(=O)C(F)(F)F)C2)c2ccc(Cl)cc2)CC1)C(C)(C)C)c1ccc(cc1)-c1scnc1C

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